3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione

C33H27F3N2O9 — CID 90742671

IUPAC3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](/N=C3\CC(=O)N(Cc5ccc(C(F)(F)F)cc5)C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C33H27F3N2O9/c1-43-24-7-16(8-25(44-2)30(24)40)27-18-9-22-23(47-14-46-22)10-19(18)29(20-13-45-32(42)28(20)27)37-21-11-26(39)38(31(21)41)12-15-3-5-17(6-4-15)33(34,35)36/h3-10,20,27-29,40H,11-14H2,1-2H3/b37-21+/t20-,27+,28-,29+/m0/s1
InChIKeyMFBFCRYGULSGEL-ORWKDVAVSA-N
MW652.58 g/mol
LogP4.53
Rot. Bonds6

About 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione

3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 90742671) has the molecular formula C33H27F3N2O9 and a molecular weight of 652.58 g/mol. Its IUPAC name is 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
PubChem CID90742671
Molecular FormulaC33H27F3N2O9
Molecular Weight652.58 g/mol
Exact Mass652.17
IUPAC Name3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](/N=C3\CC(=O)N(Cc5ccc(C(F)(F)F)cc5)C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C33H27F3N2O9/c1-43-24-7-16(8-25(44-2)30(24)40)27-18-9-22-23(47-14-46-22)10-19(18)29(20-13-45-32(42)28(20)27)37-21-11-26(39)38(31(21)41)12-15-3-5-17(6-4-15)33(34,35)36/h3-10,20,27-29,40H,11-14H2,1-2H3/b37-21+/t20-,27+,28-,29+/m0/s1
InChIKeyMFBFCRYGULSGEL-ORWKDVAVSA-N
XLogP4.53
TPSA133.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(5S,5aS,8aR,9R)-9-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-(2-hydroxyethyl)pyrrolidine-2,5-dione
CID 91368632
(5S,5aS,8aR,9R)-5-(dimethylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90661892
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
(5R,5aR,8aS,9S)-5-[[4-(dimethylamino)phenyl]methylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;methanol
CID 139082219
(5S,5aS,8aR,9S)-5-(4-aminoanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 6336365
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[4-(2-pyrrolidin-1-ylethyl)anilino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 53320660
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
(5R,5aS,8aR,9R)-5-[2-(dimethylamino)ethoxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 90661868
1-[2-[[(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]oxy]ethyl]pyrrolidin-2-one
CID 67923744
2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide
CID 143943759
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70958625

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione (CID 90742671) is 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione is COc1cc([C@@H]2c3cc4c(cc3[C@@H](/N=C3\CC(=O)N(Cc5ccc(C(F)(F)F)cc5)C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is MFBFCRYGULSGEL-ORWKDVAVSA-N. The full InChI is InChI=1S/C33H27F3N2O9/c1-43-24-7-16(8-25(44-2)30(24)40)27-18-9-22-23(47-14-46-22)10-19(18)29(20-13-45-32(42)28(20)27)37-21-11-26(39)38(31(21)41)12-15-3-5-17(6-4-15)33(34,35)36/h3-10,20,27-29,40H,11-14H2,1-2H3/b37-21+/t20-,27+,28-,29+/m0/s1.
What are the key properties of 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione?
3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 652.58 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]imino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 90742671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).